benzyl 3-hydroxypentanoate;benzyl 3-[[(2S)-1-oxopropan-2-yl]amino]oxypentanoate

C27H37NO7 — CID 161423785

IUPACbenzyl 3-hydroxypentanoate;benzyl 3-[[(2S)-1-oxopropan-2-yl]amino]oxypentanoate
SMILESCCC(CC(=O)OCc1ccccc1)ON[C@@H](C)C=O.CCC(O)CC(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO4.C12H16O3/c1-3-14(20-16-12(2)10-17)9-15(18)19-11-13-7-5-4-6-8-13;1-2-11(13)8-12(14)15-9-10-6-4-3-5-7-10/h4-8,10,12,14,16H,3,9,11H2,1-2H3;3-7,11,13H,2,8-9H2,1H3/t12-,14?;/m0./s1
InChIKeyVXBXQRFKUGDVFW-GUDMUQDVSA-N
MW487.59 g/mol
LogP3.90
Rot. Bonds14

About benzyl 3-hydroxypentanoate;benzyl 3-[[(2S)-1-oxopropan-2-yl]amino]oxypentanoate

benzyl 3-hydroxypentanoate;benzyl 3-[[(2S)-1-oxopropan-2-yl]amino]oxypentanoate (PubChem CID 161423785) has the molecular formula C27H37NO7 and a molecular weight of 487.59 g/mol. Its IUPAC name is benzyl 3-hydroxypentanoate;benzyl 3-[[(2S)-1-oxopropan-2-yl]amino]oxypentanoate.

Molecular Properties

Compound Namebenzyl 3-hydroxypentanoate;benzyl 3-[[(2S)-1-oxopropan-2-yl]amino]oxypentanoate
PubChem CID161423785
Molecular FormulaC27H37NO7
Molecular Weight487.59 g/mol
Exact Mass487.26
IUPAC Namebenzyl 3-hydroxypentanoate;benzyl 3-[[(2S)-1-oxopropan-2-yl]amino]oxypentanoate
SMILESCCC(CC(=O)OCc1ccccc1)ON[C@@H](C)C=O.CCC(O)CC(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO4.C12H16O3/c1-3-14(20-16-12(2)10-17)9-15(18)19-11-13-7-5-4-6-8-13;1-2-11(13)8-12(14)15-9-10-6-4-3-5-7-10/h4-8,10,12,14,16H,3,9,11H2,1-2H3;3-7,11,13H,2,8-9H2,1H3/t12-,14?;/m0./s1
InChIKeyVXBXQRFKUGDVFW-GUDMUQDVSA-N
XLogP3.90
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl (3S)-3-hydroxypentanoate
CID 131888436
benzyl (3S,4S)-3-hydroxy-4-methylhexanoate
CID 125473269
benzyl 3,4-dimethylhexanoate
CID 123356915
dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl (3R)-3-hydroxypentanoate;(2R)-2-ethyloxirane
CID 160696526
benzyl 3-hydroxybutanoate
CID 562226
benzyl (3R)-3-(ethylamino)butanoate
CID 59005233
benzyl 3-hydroxy-6-methylheptanoate
CID 10824589
benzyl (3S)-4-bromo-3-hydroxybutanoate
CID 141383144
benzyl (3S)-3-aminopentanoate
CID 89472657
benzyl (3S)-3-hydroxy-4-iodobutanoate
CID 141383143
benzyl 3-(phenylmethoxyamino)butanoate
CID 13184090

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxypentanoate;benzyl 3-[[(2S)-1-oxopropan-2-yl]amino]oxypentanoate?
The IUPAC name of benzyl 3-hydroxypentanoate;benzyl 3-[[(2S)-1-oxopropan-2-yl]amino]oxypentanoate (CID 161423785) is benzyl 3-hydroxypentanoate;benzyl 3-[[(2S)-1-oxopropan-2-yl]amino]oxypentanoate.
What is the SMILES notation for benzyl 3-hydroxypentanoate;benzyl 3-[[(2S)-1-oxopropan-2-yl]amino]oxypentanoate?
The canonical SMILES for benzyl 3-hydroxypentanoate;benzyl 3-[[(2S)-1-oxopropan-2-yl]amino]oxypentanoate is CCC(CC(=O)OCc1ccccc1)ON[C@@H](C)C=O.CCC(O)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-hydroxypentanoate;benzyl 3-[[(2S)-1-oxopropan-2-yl]amino]oxypentanoate?
The InChIKey is VXBXQRFKUGDVFW-GUDMUQDVSA-N. The full InChI is InChI=1S/C15H21NO4.C12H16O3/c1-3-14(20-16-12(2)10-17)9-15(18)19-11-13-7-5-4-6-8-13;1-2-11(13)8-12(14)15-9-10-6-4-3-5-7-10/h4-8,10,12,14,16H,3,9,11H2,1-2H3;3-7,11,13H,2,8-9H2,1H3/t12-,14?;/m0./s1.
What are the key properties of benzyl 3-hydroxypentanoate;benzyl 3-[[(2S)-1-oxopropan-2-yl]amino]oxypentanoate?
benzyl 3-hydroxypentanoate;benzyl 3-[[(2S)-1-oxopropan-2-yl]amino]oxypentanoate has a molecular weight of 487.59 g/mol, XLogP of 3.90, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydroxypentanoate;benzyl 3-[[(2S)-1-oxopropan-2-yl]amino]oxypentanoate is sourced from PubChem (CID 161423785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).